Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB


Graphical representations:

lignin_cw_compound_3 image

View large 3D structure

Molecular Formula: C22 H26 O8

Natural Isotopic Abundance Mass: 418.43704

Mono-Isotopic Molecular Masses:

  • C12N14: 418.1627678114
  • C13N14: 440.236574243
  • C12N15: 418.1627678114
  • C13N15: 440.236574243

InChI String: InChI=1/C22H26O8/c1-14(23)28-13-21(30-19-9-7-6-8-17(19)25-3)22(29-15(2)24)16-10-11-18(26-4)20(12-16)27-5/h6-12,21-22H,13H2,1-5H3

Canonical and Isomeric SMILES: CC(=O)OCC(C(C1=CC(=C(C=C1)OC)OC)OC(C)=O)OC2=CC=CC=C2OC

Veratrylglycerol-B-guaiacyl ether diacetate

PubChem Substance (SID):   n/a
PubChem Compound (CID):   n/a
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
NMR Lignin Database 3
Miscellaneous Databases and IDs:   n/a

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

Atom numbering calculated using ALATIS. Citation: Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73,